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Getting the property you want

 

In the preceding chapters we have shown how to calculate a number of properties that are associated with specific spectroscopic applications, such as NMR-parameters (Chapter gif). These properties are in part calculated in the RESPONSE  program, but given that a large number of standard calculations usually are carried out in a similar fashion, some applications have a simplified input (under **PROPERTIES), and an appealing output that meets common demands (e.g. customary unit conversions). In this chapter we describe how to set up the input for calculating a general property that can be defined in terms of electronic response functions.





Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997